GENERAL INFO

Title: 000021501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.634578469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5697 -2.5448 0.0018 5.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4919 -58.3352 -69.8735 4.3330 0.0071 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -583.634570398 Eh
Zero-point correction 0.117469 Eh
Thermal correction to Energy 0.126199 Eh
Thermal correction to Enthalpy 0.127143 Eh
Thermal correction to Gibbs Free Energy 0.083015 Eh
Sum of electronic and zero-point Energies -583.517102 Eh
Sum of electronic and thermal Energies -583.508371 Eh
Sum of electronic and thermal Enthalpies -583.507427 Eh
Sum of electronic and thermal Free Energies -583.551555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6023 2.4853 0.0018 5.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8626 -58.4747 -69.8733 4.8282 -0.0067 -0.0022

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